MS

This software is used by many universities, research centers, and high-tech companies to study various materials, such as polymers, carbon nanotubes, catalysts, metals, ceramics, etc.

License required

Please purchase the MS license, download, and install it yourself. If you need assistance with installation or usage, please contact us with proof that your research group owns an MS license.

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1. Script Template

submit.sh

#!/bin/bash
#SBATCH --nodes=1                   # Number of nodes
#SBATCH --ntasks-per-node=56        # Number of cores per node
#SBATCH --partition=g1_share        # Queue partition; must specify the correct partition
#SBATCH --job-name=hello            # Job name
#SBATCH --output=hello.%j.out       # Normal log output (%j parameter value is jobId)
#SBATCH --error=hello.%j.err        # Error log output (%j parameter value is jobId)

##############################################
#          Software Envrironment             #
##############################################
MScommand=RunMatScript.sh  # Change to the actual module execution command

BIOVIA_ROOT=`which $MScommand |awk -F Mater '{print $1}'`
MS_ROOT=`which $MScommand |awk -F etc '{print $1}'`
source $BIOVIA_ROOT/BIOVIA_LicensePack/etc/lp_profile
$MS_ROOT/etc/Gateway/config/configure edit cpucorestotal=$SLURM_NTASKS
nameflag=`scontrol show hostname $SLURM_JOB_NODELIST`
echo -n "" > $MS_ROOT/share/data/machines.LINUX
for line in $nameflag
do
 echo "$line:$SLURM_CPUS_ON_NODE" >> $MS_ROOT/share/data/machines.LINUX
done
unset I_MPI_PMI_LIBRARY                       
export I_MPI_JOB_RESPECT_PROCESS_PLACEMENT=0
##############################################
#               Run job                      #
##############################################
$MScommand -np  $SLURM_NTASKS test

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2. Installation

Extract the archive Materials Studio60.tar to obtain the Materials Studio60 directory, then enter the directory to begin installation.
tar -xvf MaterialsStudio60.tar
cd MaterialsStudio60

./install
# (Default installation settings are sufficient)

# Note 1: If you encounter the error 'Bundled JRE is not binary compatible with host OS/Arch or it is corrupt. Testing bundled JRE failed.' at the start of installation, install the 32-bit glibc libraries.

# Note 2: The supercomputing center prohibits users from running Materials Studio in client/server mode. Therefore, after installation, disable the gateway process:
Accelrys/MaterialsStudio6.0/etc/Gateway/gwstop

# Import software license:
Accelrys/LicensePack/linux/bin/lp_install soft/msi.lic